Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO\(_3\) from first principles. We find that the TiO\(_6\) octahedral rotations emerge in 2D SrTiO\(_3\) with a rotation angle twice that in the 3D bulk. The rotation angle decreases...
Gespeichert in:
| Veröffentlicht in: | arXiv.org 2023-04 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | |
| container_start_page | |
| container_title | arXiv.org |
| container_volume | |
| creator | Ono, Shota Kumagai, Yu |
| description | Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO\(_3\) from first principles. We find that the TiO\(_6\) octahedral rotations emerge in 2D SrTiO\(_3\) with a rotation angle twice that in the 3D bulk. The rotation angle decreases significantly with the film thickness, reflecting the strong interlayer coupling that is absent in the conventional 2D materials. Using the molecular dynamics simulations, the cubic-like phase is found to appear above 1000 K that is much higher than the transition temperature of 3D SrTiO\(_3\). |
| doi_str_mv | 10.48550/arxiv.2304.05567 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_arxiv</sourceid><recordid>TN_cdi_arxiv_primary_2304_05567</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2800395747</sourcerecordid><originalsourceid>FETCH-LOGICAL-a527-6bc51d6922c5f490b21d289721566f86aa3b2a66b1f508aac8170849d24946603</originalsourceid><addsrcrecordid>eNotkEtLAzEUhYMgWGp_gCsHXE9Nbp7jrlSrhYIFZytD5iUpM5MxyVT998bW1Vnc71zOOQjdELxkinN8r923OS6BYrbEnAt5gWZAKUkVA7hCC-8PGGMQEjinM_T-FtxUhcnpLtk7OzYumMYntk3yL5s-mr4ZvLFDvEbQDsFMfZKboAcdmodklWyM8yHdOzNUZuyiczscGx_Mhw7Rdo0uW935ZvGvc5RvnvL1S7p7fd6uV7tUc5CpKCtOapEBVLxlGS6B1KAyCYQL0SqhNS1BC1GSlmOldaWIxIplNbCMCYHpHN2e3566F6MzvXY_xd8GxWmDSNydidHZzykGLA52crGWL0BhTDMumaS_IWde_w</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2800395747</pqid></control><display><type>article</type><title>Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation</title><source>arXiv.org</source><source>Free E- Journals</source><creator>Ono, Shota ; Kumagai, Yu</creator><creatorcontrib>Ono, Shota ; Kumagai, Yu</creatorcontrib><description>Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO\(_3\) from first principles. We find that the TiO\(_6\) octahedral rotations emerge in 2D SrTiO\(_3\) with a rotation angle twice that in the 3D bulk. The rotation angle decreases significantly with the film thickness, reflecting the strong interlayer coupling that is absent in the conventional 2D materials. Using the molecular dynamics simulations, the cubic-like phase is found to appear above 1000 K that is much higher than the transition temperature of 3D SrTiO\(_3\).</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.2304.05567</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Film thickness ; First principles ; Interlayers ; Molecular dynamics ; Perovskites ; Physics - Materials Science ; Rotation ; Strontium titanates ; Transition temperature ; Two dimensional materials</subject><ispartof>arXiv.org, 2023-04</ispartof><rights>2023. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><rights>http://creativecommons.org/licenses/by/4.0</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,776,780,881,27902</link.rule.ids><backlink>$$Uhttps://doi.org/10.48550/arXiv.2304.05567$$DView paper in arXiv$$Hfree_for_read</backlink><backlink>$$Uhttps://doi.org/10.7566/JPSJ.92.114601$$DView published paper (Access to full text may be restricted)$$Hfree_for_read</backlink></links><search><creatorcontrib>Ono, Shota</creatorcontrib><creatorcontrib>Kumagai, Yu</creatorcontrib><title>Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation</title><title>arXiv.org</title><description>Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO\(_3\) from first principles. We find that the TiO\(_6\) octahedral rotations emerge in 2D SrTiO\(_3\) with a rotation angle twice that in the 3D bulk. The rotation angle decreases significantly with the film thickness, reflecting the strong interlayer coupling that is absent in the conventional 2D materials. Using the molecular dynamics simulations, the cubic-like phase is found to appear above 1000 K that is much higher than the transition temperature of 3D SrTiO\(_3\).</description><subject>Film thickness</subject><subject>First principles</subject><subject>Interlayers</subject><subject>Molecular dynamics</subject><subject>Perovskites</subject><subject>Physics - Materials Science</subject><subject>Rotation</subject><subject>Strontium titanates</subject><subject>Transition temperature</subject><subject>Two dimensional materials</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><sourceid>GOX</sourceid><recordid>eNotkEtLAzEUhYMgWGp_gCsHXE9Nbp7jrlSrhYIFZytD5iUpM5MxyVT998bW1Vnc71zOOQjdELxkinN8r923OS6BYrbEnAt5gWZAKUkVA7hCC-8PGGMQEjinM_T-FtxUhcnpLtk7OzYumMYntk3yL5s-mr4ZvLFDvEbQDsFMfZKboAcdmodklWyM8yHdOzNUZuyiczscGx_Mhw7Rdo0uW935ZvGvc5RvnvL1S7p7fd6uV7tUc5CpKCtOapEBVLxlGS6B1KAyCYQL0SqhNS1BC1GSlmOldaWIxIplNbCMCYHpHN2e3566F6MzvXY_xd8GxWmDSNydidHZzykGLA52crGWL0BhTDMumaS_IWde_w</recordid><startdate>20230412</startdate><enddate>20230412</enddate><creator>Ono, Shota</creator><creator>Kumagai, Yu</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>GOX</scope></search><sort><creationdate>20230412</creationdate><title>Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation</title><author>Ono, Shota ; Kumagai, Yu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a527-6bc51d6922c5f490b21d289721566f86aa3b2a66b1f508aac8170849d24946603</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Film thickness</topic><topic>First principles</topic><topic>Interlayers</topic><topic>Molecular dynamics</topic><topic>Perovskites</topic><topic>Physics - Materials Science</topic><topic>Rotation</topic><topic>Strontium titanates</topic><topic>Transition temperature</topic><topic>Two dimensional materials</topic><toplevel>online_resources</toplevel><creatorcontrib>Ono, Shota</creatorcontrib><creatorcontrib>Kumagai, Yu</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><collection>arXiv.org</collection><jtitle>arXiv.org</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ono, Shota</au><au>Kumagai, Yu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation</atitle><jtitle>arXiv.org</jtitle><date>2023-04-12</date><risdate>2023</risdate><eissn>2331-8422</eissn><abstract>Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO\(_3\) from first principles. We find that the TiO\(_6\) octahedral rotations emerge in 2D SrTiO\(_3\) with a rotation angle twice that in the 3D bulk. The rotation angle decreases significantly with the film thickness, reflecting the strong interlayer coupling that is absent in the conventional 2D materials. Using the molecular dynamics simulations, the cubic-like phase is found to appear above 1000 K that is much higher than the transition temperature of 3D SrTiO\(_3\).</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.2304.05567</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | EISSN: 2331-8422 |
| ispartof | arXiv.org, 2023-04 |
| issn | 2331-8422 |
| language | eng |
| recordid | cdi_arxiv_primary_2304_05567 |
| source | arXiv.org; Free E- Journals |
| subjects | Film thickness First principles Interlayers Molecular dynamics Perovskites Physics - Materials Science Rotation Strontium titanates Transition temperature Two dimensional materials |
| title | Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-29T05%3A16%3A58IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_arxiv&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Structural%20Properties%20of%20Two-Dimensional%20Strontium%20Titanate:%20A%20First-Principles%20Investigation&rft.jtitle=arXiv.org&rft.au=Ono,%20Shota&rft.date=2023-04-12&rft.eissn=2331-8422&rft_id=info:doi/10.48550/arxiv.2304.05567&rft_dat=%3Cproquest_arxiv%3E2800395747%3C/proquest_arxiv%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2800395747&rft_id=info:pmid/&rfr_iscdi=true |